(4-methyl-1H-indol-2-yl)methanol

• ChemBase ID: 286531
• Molecular Formular: C10H11NO
• Molecular Mass: 161.20044
• Monoisotopic Mass: 161.08406398
• SMILES: [nH]1c2c(cc1CO)c(ccc2)C
• Canonical SMILES: OCc1cc2c([nH]1)cccc2C
• InChI: InChI=1S/C10H11NO/c1-7-3-2-4-10-9(7)5-8(6-12)11-10/h2-5,11-12H,6H2,1H3
• InChIKey: KNYZOFVHIZWWRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-methyl-1H-indol-2-yl)methanol
• IUPAC Traditional name: (4-methyl-1H-indol-2-yl)methanol
• Synonyms: (4-methyl-1H-indol-2-yl)methanol

Database IDs

• MDL Number: MFCD22056489
• PubChem SID: 180672062
• PubChem CID: 21405643

CALCULATED PROPERTIES

• Acid pKa: 14.70802
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.7380805
• LogD (pH = 7.4): 1.7380805
• Log P: 1.7380805
• Molar Refractivity: 48.8791 cm^3
• Polarizability: 19.799942 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71 - 73°C
• Hydrophobicity(logP): 1.593

Product Information

• Purity: 95%